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The following error occurred:
```
raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
```
The command I used is following:
```
gmx_MMPBSA -O -i mmpbsa…
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Hope installed it.. But returns following WARNING...
$:amber.python -m pip install gmx_MMPBSA
Collecting gmx_MMPBSA
Downloading gmx_MMPBSA-1.0.0-py3-none-any.whl (135 kB)
|████████████…
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I install g_mmpbsa in linux system, but I encounter an error, as following:
'''
-- checking for module 'libgromacs'
-- package 'libgromacs' not found
-- Could NOT find GROMACS (missing: GROMACS…
yccai updated
6 years ago
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BAC2.0 is in a shape now where we can run some kind of calculation (TIES, ESMACS or something else) on a supercomputer (e.g. Grace).
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I tried apbs-1.4.
And I used `cmake -DCMAKE_INSTALL_PREFIX=/opt/apbs -DENABLE_BEM=off -DENABLE_iAPBS=on -DENABLE_GEOFLOW=ON ..` option to install apbs-1.4.1, and could not compile it with libapbs_ge…
ghost updated
7 years ago
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On Archer, still in the first cycle, the pilot finishes before all CUs are done. We have three options:
(1) Increase runtime
(2) Reduce tasks / step
(3) Both
Also, we need to understand if the very …